Hello all, I read the online instruction on how to extend a run. I just wanted to double check the procedure because of the NOTE below after issuing
tpbconv –f old.trr -s old.tpr -e old.edr -o old-extend.tpr -until 10000 NOTE: Reading the state from trajectory is an obsolete feaure of tpbconv. Continuation should be done by loading a checkpoint file with mdrun -cpi This guarantees that all state variables are transferred. tpbconv is now only useful for increasing nsteps, but even that can often be avoided by using mdrun -maxh Modifying ir->bContinuation to TRUE NOTE: The simulation uses pressure coupling and/or stochastic dynamics. tpbconv can not provide binary identical continuation. If you want that, supply a checkpoint file to mdrun ------------------------------------------------------------------------------ then used cpi option to include checkpoint file : mdrun -deffnm old-extend -s -o -c -g -e -x -cpi old.cpt Am I doing things correctly? Thanks, -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
